4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide

C31H31Cl2FN4O6S — CID 138471149

About 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide

4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (PubChem CID 138471149) has the molecular formula C31H31Cl2FN4O6S and a molecular weight of 677.58 g/mol. Its IUPAC name is 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
• PubChem CID: 138471149
• Molecular Formula: C31H31Cl2FN4O6S
• Molecular Weight: 677.58 g/mol
• Exact Mass: 676.13
• IUPAC Name: 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
• SMILES: O=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F
• InChI: InChI=1S/C31H31Cl2FN4O6S/c32-24-9-17(16-1-2-16)10-25(33)29(24)27-11-18(35-36-27)15-44-28-14-20-12-23(28)31(40)38(20)19-3-4-22(26(34)13-19)30(39)37-45(41,42)21-5-7-43-8-6-21/h3-4,9-11,13,16,20-21,23,28H,1-2,5-8,12,14-15H2,(H,35,36)(H,37,39)/t20-,23+,28+/m0/s1
• InChIKey: LKDVQJLSBMIVRT-QHLUZPDOSA-N
• XLogP: 5.35
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?

The IUPAC name of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (CID 138471149) is 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.

What is the SMILES notation for 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?

The canonical SMILES for 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is O=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)cc1F.

What is the InChIKey of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?

The InChIKey is LKDVQJLSBMIVRT-QHLUZPDOSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O6S/c32-24-9-17(16-1-2-16)10-25(33)29(24)27-11-18(35-36-27)15-44-28-14-20-12-23(28)31(40)38(20)19-3-4-22(26(34)13-19)30(39)37-45(41,42)21-5-7-43-8-6-21/h3-4,9-11,13,16,20-21,23,28H,1-2,5-8,12,14-15H2,(H,35,36)(H,37,39)/t20-,23+,28+/m0/s1.

What are the key properties of 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?

4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide has a molecular weight of 677.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,4R,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is sourced from PubChem (CID 138471149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).